[(3S)-3-[[5-[(E,4R)-4-methylhex-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone

C22H32N2O3 — CID 162235472

IUPAC[(3S)-3-[[5-[(E,4R)-4-methylhex-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESCC[C@@H](C)C/C=C/c1cncc(O[C@H]2CCN(C(=O)C3CCOCC3)C2)c1
InChIInChI=1S/C22H32N2O3/c1-3-17(2)5-4-6-18-13-21(15-23-14-18)27-20-7-10-24(16-20)22(25)19-8-11-26-12-9-19/h4,6,13-15,17,19-20H,3,5,7-12,16H2,1-2H3/b6-4+/t17-,20+/m1/s1
InChIKeyZVZOSFBDOPFQOD-DFUPXEOGSA-N
MW372.51 g/mol
LogP3.94
Rot. Bonds7

About [(3S)-3-[[5-[(E,4R)-4-methylhex-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone

[(3S)-3-[[5-[(E,4R)-4-methylhex-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 162235472) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is [(3S)-3-[[5-[(E,4R)-4-methylhex-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[[5-[(E,4R)-4-methylhex-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
PubChem CID162235472
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name[(3S)-3-[[5-[(E,4R)-4-methylhex-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESCC[C@@H](C)C/C=C/c1cncc(O[C@H]2CCN(C(=O)C3CCOCC3)C2)c1
InChIInChI=1S/C22H32N2O3/c1-3-17(2)5-4-6-18-13-21(15-23-14-18)27-20-7-10-24(16-20)22(25)19-8-11-26-12-9-19/h4,6,13-15,17,19-20H,3,5,7-12,16H2,1-2H3/b6-4+/t17-,20+/m1/s1
InChIKeyZVZOSFBDOPFQOD-DFUPXEOGSA-N
XLogP3.94
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S)-3-[[5-[(E,4R)-4-methylhex-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[5-[(E,4R)-4-methylhex-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(3S)-3-[[5-[(E,4R)-4-methylhex-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone (CID 162235472) is [(3S)-3-[[5-[(E,4R)-4-methylhex-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(3S)-3-[[5-[(E,4R)-4-methylhex-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(3S)-3-[[5-[(E,4R)-4-methylhex-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone is CC[C@@H](C)C/C=C/c1cncc(O[C@H]2CCN(C(=O)C3CCOCC3)C2)c1.
What is the InChIKey of [(3S)-3-[[5-[(E,4R)-4-methylhex-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is ZVZOSFBDOPFQOD-DFUPXEOGSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-3-17(2)5-4-6-18-13-21(15-23-14-18)27-20-7-10-24(16-20)22(25)19-8-11-26-12-9-19/h4,6,13-15,17,19-20H,3,5,7-12,16H2,1-2H3/b6-4+/t17-,20+/m1/s1.
What are the key properties of [(3S)-3-[[5-[(E,4R)-4-methylhex-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
[(3S)-3-[[5-[(E,4R)-4-methylhex-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 372.51 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[5-[(E,4R)-4-methylhex-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 162235472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).